# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2150a
_database_code_depnum_ccdc_archive 'CCDC 2035525'
loop_
_audit_author_name
_audit_author_address
'Shinnosuke Horiuchi'
;Nagasaki University
Japan
;
_audit_update_record             
;
2020-11-25 deposited with the CCDC.	2021-01-25 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C74 H80 B2 N4 Zn'
_chemical_formula_moiety         'C74 H80 B2 N4 Zn'
_chemical_formula_weight         1112.47
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      cubic
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'
_space_group_IT_number           220
loop_
_space_group_symop_operation_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'x+1/2, -y+1/2, -z'
'z+1/2, -x+1/2, -y'
'y+1/2, -z+1/2, -x'
'-x, y+1/2, -z+1/2'
'-z, x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-x+1/2, -y, z+1/2'
'-z+1/2, -x, y+1/2'
'-y+1/2, -z, x+1/2'
'x+1/4, z+1/4, y+1/4'
'y+1/4, x+1/4, z+1/4'
'z+1/4, y+1/4, x+1/4'
'x+3/4, -z+1/4, -y+3/4'
'y+3/4, -x+1/4, -z+3/4'
'z+3/4, -y+1/4, -x+3/4'
'-x+3/4, z+3/4, -y+1/4'
'-y+3/4, x+3/4, -z+1/4'
'-z+3/4, y+3/4, -x+1/4'
'-x+1/4, -z+3/4, y+3/4'
'-y+1/4, -x+3/4, z+3/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'x+1, -y+1, -z+1/2'
'z+1, -x+1, -y+1/2'
'y+1, -z+1, -x+1/2'
'-x+1/2, y+1, -z+1'
'-z+1/2, x+1, -y+1'
'-y+1/2, z+1, -x+1'
'-x+1, -y+1/2, z+1'
'-z+1, -x+1/2, y+1'
'-y+1, -z+1/2, x+1'
'x+3/4, z+3/4, y+3/4'
'y+3/4, x+3/4, z+3/4'
'z+3/4, y+3/4, x+3/4'
'x+5/4, -z+3/4, -y+5/4'
'y+5/4, -x+3/4, -z+5/4'
'z+5/4, -y+3/4, -x+5/4'
'-x+5/4, z+5/4, -y+3/4'
'-y+5/4, x+5/4, -z+3/4'
'-z+5/4, y+5/4, -x+3/4'
'-x+3/4, -z+5/4, y+5/4'
'-y+3/4, -x+5/4, z+5/4'
'-z+3/4, -y+5/4, x+5/4'
#------------------------------------------------------------------------------
_cell_length_a                   26.536(4)
_cell_length_b                   26.536(4)
_cell_length_c                   26.536(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     18686(4)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    21854
_cell_measurement_theta_min      1.88
_cell_measurement_theta_max      26.02
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7104.00
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_T_max  0.953

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 29.257
_diffrn_reflns_number            66837
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.1121
_diffrn_reflns_theta_max         26.007
_diffrn_reflns_theta_min         1.880
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             3072
_reflns_number_gt                3056
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1209
_refine_ls_wR_factor_gt          0.1207
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3072
_refine_ls_number_parameters     190
_refine_ls_goodness_of_fit_ref   1.280
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0299P)²+38.4963P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 1220 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.026(9)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.2839 1.4301
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.000000 0.750000 0.125000 0.0272(3) Uani 1 4 d S T P . .
N2 N 0.02273(16) 0.69974(16) 0.07479(15) 0.0258(9) Uani 1 1 d . . . . .
C3 C 0.0436(2) 0.6547(2) 0.0818(2) 0.0293(12) Uani 1 1 d . . . . .
H3 H 0.048734 0.639791 0.113964 0.035 Uiso 1 1 calc R U . . .
C4 C 0.05722(19) 0.63172(19) 0.03545(19) 0.0260(11) Uani 1 1 d . . . . .
H4 H 0.073059 0.599942 0.030879 0.031 Uiso 1 1 calc R U . . .
C5 C 0.04271(17) 0.66502(17) -0.00139(19) 0.0229(10) Uani 1 1 d . . . . .
H5 H 0.046468 0.660344 -0.036682 0.027 Uiso 1 1 calc R U . . .
C6 C 0.02122(18) 0.70748(18) 0.02246(17) 0.0212(10) Uani 1 1 d . . . . .
C7 C 0.000000 0.750000 -0.0007(2) 0.0197(12) Uani 1 2 d S T P . .
C8 C 0.000000 0.750000 -0.0575(2) 0.0182(12) Uani 1 2 d S T P . .
C9 C 0.03599(17) 0.77878(17) -0.08337(17) 0.0178(9) Uani 1 1 d . . . . .
C10 C 0.07524(18) 0.8091(2) -0.05486(18) 0.0243(11) Uani 1 1 d . . . . .
H10A H 0.108683 0.802220 -0.068947 0.029 Uiso 1 1 calc R U . . .
H10B H 0.074698 0.799440 -0.019205 0.029 Uiso 1 1 calc R U . . .
H10C H 0.067679 0.845069 -0.058009 0.029 Uiso 1 1 calc R U . . .
C11 C 0.03503(17) 0.78001(17) -0.13636(17) 0.0175(10) Uani 1 1 d . . . . .
C12 C 0.07027(19) 0.81540(18) -0.16359(18) 0.0219(10) Uani 1 1 d . . . . .
H12A H 0.060104 0.818083 -0.198987 0.026 Uiso 1 1 calc R U . . .
H12B H 0.104764 0.802340 -0.161642 0.026 Uiso 1 1 calc R U . . .
H12C H 0.068835 0.848758 -0.147803 0.026 Uiso 1 1 calc R U . . .
C13 C 0.000000 0.750000 -0.1633(2) 0.0164(12) Uani 1 2 d S T P . .
C15 C -0.05095(16) 0.76210(16) -0.25059(17) 0.0183(9) Uani 1 1 d . . . . .
C16 C -0.08330(18) 0.80108(17) -0.23397(17) 0.0193(9) Uani 1 1 d . . . . .
C17 C -0.13063(18) 0.80748(18) -0.2553(2) 0.0258(10) Uani 1 1 d . . . . .
H17 H -0.151811 0.833698 -0.243259 0.031 Uiso 1 1 calc R U . . .
C18 C -0.14790(18) 0.7764(2) -0.2941(2) 0.0274(11) Uani 1 1 d . . . . .
C19 C -0.11587(18) 0.73856(19) -0.31102(18) 0.0248(11) Uani 1 1 d . . . . .
H19 H -0.126927 0.717245 -0.337571 0.030 Uiso 1 1 calc R U . . .
C20 C -0.06824(18) 0.73073(18) -0.29058(17) 0.0215(10) Uani 1 1 d . . . . .
C21 C -0.03722(19) 0.6877(2) -0.3117(2) 0.0299(12) Uani 1 1 d . . . . .
H21A H -0.026686 0.665503 -0.284123 0.036 Uiso 1 1 calc R U . . .
H21B H -0.007358 0.701285 -0.328655 0.036 Uiso 1 1 calc R U . . .
H21C H -0.057532 0.668608 -0.335851 0.036 Uiso 1 1 calc R U . . .
C22 C -0.0675(2) 0.83876(19) -0.19406(19) 0.0262(11) Uani 1 1 d . . . . .
H22A H -0.032814 0.849755 -0.200568 0.031 Uiso 1 1 calc R U . . .
H22B H -0.069295 0.822915 -0.160748 0.031 Uiso 1 1 calc R U . . .
H22C H -0.090039 0.867970 -0.195051 0.031 Uiso 1 1 calc R U . . .
C23 C -0.1994(2) 0.7840(2) -0.3167(2) 0.0394(14) Uani 1 1 d . . . . .
H23A H -0.217200 0.751733 -0.317970 0.047 Uiso 1 1 calc R U . . .
H23B H -0.195883 0.797528 -0.350915 0.047 Uiso 1 1 calc R U . . .
H23C H -0.218510 0.807873 -0.295978 0.047 Uiso 1 1 calc R U . . .
B14 B 0.000000 0.750000 -0.2229(3) 0.0185(14) Uani 1 2 d S T P . .


#==============================================================================
_computing_data_collection       DTREK
_computing_cell_refinement       DTREK
_computing_data_reduction        DTREK
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 1.979(4) 20 ?
Zn1 N2 1.979(4) 41_354 ?
Zn1 N2 1.979(4) 34_464 ?
Zn1 N2 1.979(4) . ?
N2 C3 1.329(7) . ?
N2 C6 1.404(6) . ?
C3 C4 1.421(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.412(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.403(5) . ?
C7 C8 1.507(8) . ?
C8 C9 1.402(5) . ?
C8 C9 1.402(5) 34_464 ?
C9 C11 1.407(6) . ?
C9 C10 1.517(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.418(5) . ?
C11 C12 1.510(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 B14 1.580(9) . ?
C15 C16 1.415(6) . ?
C15 C20 1.425(6) . ?
C15 B14 1.572(5) . ?
C16 C17 1.388(7) . ?
C16 C22 1.516(6) . ?
C17 C18 1.396(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(7) . ?
C18 C23 1.506(7) . ?
C19 C20 1.391(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.514(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N2 95.4(2) 20 41_354 ?
N2 Zn1 N2 116.95(13) 20 34_464 ?
N2 Zn1 N2 116.95(13) 41_354 34_464 ?
N2 Zn1 N2 116.95(13) 20 . ?
N2 Zn1 N2 116.94(13) 41_354 . ?
N2 Zn1 N2 95.4(2) 34_464 . ?
C3 N2 C6 106.4(4) . . ?
C3 N2 Zn1 129.6(3) . . ?
C6 N2 Zn1 124.0(3) . . ?
N2 C3 C4 111.7(4) . . ?
N2 C3 H3 124.1 . . ?
C4 C3 H3 124.1 . . ?
C5 C4 C3 105.6(4) . . ?
C5 C4 H4 127.2 . . ?
C3 C4 H4 127.2 . . ?
C4 C5 C6 107.9(4) . . ?
C4 C5 H5 126.0 . . ?
C6 C5 H5 126.0 . . ?
C7 C6 N2 124.2(5) . . ?
C7 C6 C5 127.4(4) . . ?
N2 C6 C5 108.4(4) . . ?
C6 C7 C6 128.0(6) . 34_464 ?
C6 C7 C8 116.0(3) . . ?
C6 C7 C8 116.0(3) 34_464 . ?
C9 C8 C9 121.4(6) . 34_464 ?
C9 C8 C7 119.3(3) . . ?
C9 C8 C7 119.3(3) 34_464 . ?
C8 C9 C11 119.3(4) . . ?
C8 C9 C10 120.8(4) . . ?
C11 C9 C10 119.9(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 C13 120.2(4) . . ?
C9 C11 C12 118.8(4) . . ?
C13 C11 C12 120.9(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 C11 119.4(5) . 34_464 ?
C11 C13 B14 120.3(3) . . ?
C11 C13 B14 120.3(3) 34_464 . ?
C16 C15 C20 117.6(4) . . ?
C16 C15 B14 121.7(4) . . ?
C20 C15 B14 120.4(4) . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 C22 117.1(4) . . ?
C15 C16 C22 122.1(4) . . ?
C16 C17 C18 121.7(5) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C19 C18 C17 117.7(5) . . ?
C19 C18 C23 121.5(5) . . ?
C17 C18 C23 120.8(5) . . ?
C18 C19 C20 122.5(5) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
C19 C20 C15 119.7(4) . . ?
C19 C20 C21 117.6(4) . . ?
C15 C20 C21 122.7(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C22 H22A 109.5 . . ?
C16 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C16 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C15 B14 C15 124.2(5) 34_464 . ?
C15 B14 C13 117.9(3) 34_464 . ?
C15 B14 C13 117.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N2 C3 C4 1.0(6) . . . . ?
Zn1 N2 C3 C4 -176.4(4) . . . . ?
N2 C3 C4 C5 -1.0(6) . . . . ?
C3 C4 C5 C6 0.6(6) . . . . ?
C3 N2 C6 C7 177.4(4) . . . . ?
Zn1 N2 C6 C7 -5.0(6) . . . . ?
C3 N2 C6 C5 -0.6(6) . . . . ?
Zn1 N2 C6 C5 177.0(3) . . . . ?
C4 C5 C6 C7 -177.9(4) . . . . ?
C4 C5 C6 N2 0.0(6) . . . . ?
N2 C6 C7 C6 2.8(3) . . . 34_464 ?
C5 C6 C7 C6 -179.6(6) . . . 34_464 ?
N2 C6 C7 C8 -177.2(3) . . . . ?
C5 C6 C7 C8 0.4(5) . . . . ?
C6 C7 C8 C9 -102.1(3) . . . . ?
C6 C7 C8 C9 77.9(3) 34_464 . . . ?
C6 C7 C8 C9 77.9(3) . . . 34_464 ?
C6 C7 C8 C9 -102.1(3) 34_464 . . 34_464 ?
C9 C8 C9 C11 1.9(3) 34_464 . . . ?
C7 C8 C9 C11 -178.1(3) . . . . ?
C9 C8 C9 C10 -179.0(5) 34_464 . . . ?
C7 C8 C9 C10 1.0(5) . . . . ?
C8 C9 C11 C13 -3.9(6) . . . . ?
C10 C9 C11 C13 177.1(4) . . . . ?
C8 C9 C11 C12 173.5(4) . . . . ?
C10 C9 C11 C12 -5.6(7) . . . . ?
C9 C11 C13 C11 1.9(3) . . . 34_464 ?
C12 C11 C13 C11 -175.3(5) . . . 34_464 ?
C9 C11 C13 B14 -178.1(3) . . . . ?
C12 C11 C13 B14 4.7(5) . . . . ?
C20 C15 C16 C17 1.5(7) . . . . ?
B14 C15 C16 C17 -172.7(4) . . . . ?
C20 C15 C16 C22 -176.0(4) . . . . ?
B14 C15 C16 C22 9.9(6) . . . . ?
C15 C16 C17 C18 -0.7(7) . . . . ?
C22 C16 C17 C18 176.9(5) . . . . ?
C16 C17 C18 C19 -0.3(8) . . . . ?
C16 C17 C18 C23 -179.9(5) . . . . ?
C17 C18 C19 C20 0.5(8) . . . . ?
C23 C18 C19 C20 -179.9(5) . . . . ?
C18 C19 C20 C15 0.3(8) . . . . ?
C18 C19 C20 C21 179.0(5) . . . . ?
C16 C15 C20 C19 -1.3(7) . . . . ?
B14 C15 C20 C19 172.9(4) . . . . ?
C16 C15 C20 C21 -179.9(4) . . . . ?
B14 C15 C20 C21 -5.7(7) . . . . ?
C16 C15 B14 C15 -137.8(4) . . . 34_464 ?
C20 C15 B14 C15 48.2(3) . . . 34_464 ?
C16 C15 B14 C13 42.2(4) . . . . ?
C20 C15 B14 C13 -131.8(3) . . . . ?
C11 C13 B14 C15 53.9(3) . . . 34_464 ?
C11 C13 B14 C15 -126.1(3) 34_464 . . 34_464 ?
C11 C13 B14 C15 -126.1(3) . . . . ?
C11 C13 B14 C15 53.9(3) 34_464 . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


